N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

C22H23ClN2OS2 — CID 93479773

IUPACN-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@@H](c2cccc(Cl)c2)N2CCCC2)c1C
InChIInChI=1S/C22H23ClN2OS2/c1-14-15(2)28-22(24-21(26)18-9-6-12-27-18)19(14)20(25-10-3-4-11-25)16-7-5-8-17(23)13-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeySUBGCYMPBOKAON-HXUWFJFHSA-N
MW431.03 g/mol
LogP6.52
Rot. Bonds5

About N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide

N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (PubChem CID 93479773) has the molecular formula C22H23ClN2OS2 and a molecular weight of 431.03 g/mol. Its IUPAC name is N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
PubChem CID93479773
Molecular FormulaC22H23ClN2OS2
Molecular Weight431.03 g/mol
Exact Mass430.09
IUPAC NameN-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@@H](c2cccc(Cl)c2)N2CCCC2)c1C
InChIInChI=1S/C22H23ClN2OS2/c1-14-15(2)28-22(24-21(26)18-9-6-12-27-18)19(14)20(25-10-3-4-11-25)16-7-5-8-17(23)13-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeySUBGCYMPBOKAON-HXUWFJFHSA-N
XLogP6.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.03
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[(R)-(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479779
N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[4,5-dimethyl-3-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479786
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478968
N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479046
N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740443
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479696
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740432
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93478969

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide (CID 93479773) is N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is Cc1sc(NC(=O)c2cccs2)c([C@@H](c2cccc(Cl)c2)N2CCCC2)c1C.
What is the InChIKey of N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is SUBGCYMPBOKAON-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN2OS2/c1-14-15(2)28-22(24-21(26)18-9-6-12-27-18)19(14)20(25-10-3-4-11-25)16-7-5-8-17(23)13-16/h5-9,12-13,20H,3-4,10-11H2,1-2H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide?
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 431.03 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93479773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).